Materials Data on Hf6Ga16Pd7 by Materials Project

Abstract

Hf6Pd7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Pd and four equivalent Ga atoms. All Hf–Pd bond lengths are 3.22 Å. All Hf–Ga bond lengths are 2.83 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Hf and eight Ga atoms to form a mixture of distorted face and corner-sharing PdHf4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf and three equivalent Pd atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Pd atoms.